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  1. Article ; Online: 3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity.

    El-Mernissi, Reda / Khaldan, Ayoub / Bouamrane, Soukaina / Rehman, Hafiz Muzzammel / Alaqarbeh, Marwa / Ajana, Mohammed Aziz / Lakhlifi, Tahar / Bouachrine, Mohammed

    Journal of biomolecular structure & dynamics

    2023  Volume 42, Issue 7, Page(s) 3682–3699

    Abstract: Cancer is the uncontrolled spread of abnormal cells that results in abnormal tissue growth in the affected organ. One of the most important organs is exposed to the growth of colon cancer cells, which start in the large intestine (colon) or the rectum. ... ...

    Abstract Cancer is the uncontrolled spread of abnormal cells that results in abnormal tissue growth in the affected organ. One of the most important organs is exposed to the growth of colon cancer cells, which start in the large intestine (colon) or the rectum. Several therapeutic protocols were used to treat different kinds of cancer. Recently, several studies have targeted tubulin and microtubules due to their remarkable prefoliation. Also, recent research shows that quinoline compounds have significant efficacy against human colorectal cancer. So, the present work investigated the potential of thirty quinoline compounds as tubulin inhibitors using computational methods. A 3D-QSAR approach using two contours (CoMFA and CoMSIA), molecular docking simulation to determine the binding type of the complexes (ligand-receptor), molecular dynamics simulation and identifying pharmacokinetic characteristics were used to design molecules. For all compounds designed (T1-5), molecular docking was used to compare the stability by type of binding. The ADMET has been utilized for molecules with good stability in molecular docking (T1-3); these compounds have good medicinal characteristics. Furthermore, a molecular dynamics simulation (MD) at 100 ns was performed to confirm the stability of the T1-3 compounds; the molecules (T1-3) remained the most stable throughout the simulation. The compounds T1, T2 and T3 are the best-designed drugs for colorectal carcinoma treatments.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) Humans ; Molecular Docking Simulation ; Quantitative Structure-Activity Relationship ; Molecular Dynamics Simulation ; Quinolines/pharmacology ; Quinolines/chemistry ; Colorectal Neoplasms/drug therapy
    Chemical Substances Quinolines
    Language English
    Publishing date 2023-05-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2214233
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
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  2. Article ; Online: In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling.

    Bouamrane, Soukaina / Khaldan, Ayoub / Hajji, Halima / El-Mernissi, Reda / Alaqarbeh, Marwa / Alsakhen, Nada / Maghat, Hamid / Ajana, Mohammed Aziz / Sbai, Abdelouahid / Bouachrine, Mohammed / Lakhlifi, Tahar

    Molecular diversity

    2022  Volume 27, Issue 5, Page(s) 2111–2132

    Abstract: Fluconazole and Voriconazole are individual antifungal inhibitors broadly adopted for treating fungal infections, including Candida Albicans. Unfortunately, these medicines clinically used have significant side effects. Consequently, the improvement of ... ...

    Abstract Fluconazole and Voriconazole are individual antifungal inhibitors broadly adopted for treating fungal infections, including Candida Albicans. Unfortunately, these medicines clinically used have significant side effects. Consequently, the improvement of safer and better therapy became more indispensable. In this study, a set of 27 1,2,4-triazole compounds have been tested as potential Candida Albicans inhibitors by using different theoretical methods. The created comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) contour maps significantly impacted the development of novel Candida Albicans inhibitors with valuable activities. The mode of interactions between the 1,2,4-triazole inhibitors and the targeted receptor was studied by molecular docking simulation. The proposed new molecule P1 showed satisfied stability in the active pocket of the targeted receptor compared to the more active molecule in the dataset compared to Fluconazole medication. Meanwhile, the binding energy obtained by molecular docking for molecule P1 is - 9.3 kcal/mol compared with - 6.7 kcal/mol for Fluconazole medication. Also, MM/GBSA value obtained by molecular dynamics simulations at 100 ns for molecule P1 is - 33.34 kcal/mol compared with - 15.85 kcal/mol for Fluconazole medication. In addition, molecule P1 showed good oral bioavailability and was non-toxic according to ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties. Therefore, the results indicated compound P1 might be a future inhibitor of Candida Albicans infection.
    MeSH term(s) Molecular Dynamics Simulation ; Molecular Docking Simulation ; Triazoles/pharmacology ; Candida albicans ; Fluconazole/pharmacology ; Quantitative Structure-Activity Relationship
    Chemical Substances Triazoles ; Fluconazole (8VZV102JFY)
    Language English
    Publishing date 2022-10-14
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1376507-3
    ISSN 1573-501X ; 1381-1991
    ISSN (online) 1573-501X
    ISSN 1381-1991
    DOI 10.1007/s11030-022-10546-x
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4946: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  3. Article: Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties.

    Khaldan, Ayoub / Bouamrane, Soukaina / En-Nahli, Fatima / El-Mernissi, Reda / El Khatabi, Khalil / Hmamouchi, Rachid / Maghat, Hamid / Ajana, Mohammed Aziz / Sbai, Abdelouahid / Bouachrine, Mohammed / Lakhlifi, Tahar

    Heliyon

    2021  Volume 7, Issue 3, Page(s) e06603

    Abstract: Coronavirus (COVID-19), an enveloped RNA virus, primarily affects human beings. It has been deemed by the World Health Organization (WHO) as a pandemic. For this reason, COVID-19 has become one of the most lethal viruses which the modern world has ever ... ...

    Abstract Coronavirus (COVID-19), an enveloped RNA virus, primarily affects human beings. It has been deemed by the World Health Organization (WHO) as a pandemic. For this reason, COVID-19 has become one of the most lethal viruses which the modern world has ever witnessed although some established pharmaceutical companies allege that they have come up with a remedy for COVID-19. To that end, a set of carboxamides sulfonamide derivatives has been under study using 3D-QSAR approach. CoMFA and CoMSIA are one of the most cardinal techniques used in molecular modeling to mold a worthwhile 3D-QSAR model. The expected predictability has been achieved using the CoMFA model (Q
    Language English
    Publishing date 2021-03-26
    Publishing country England
    Document type Journal Article
    ZDB-ID 2835763-2
    ISSN 2405-8440
    ISSN 2405-8440
    DOI 10.1016/j.heliyon.2021.e06603
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  4. Article ; Online: 3D-QSAR and Molecular Docking Studies of p-Aminobenzoic Acid Derivatives to Explore the Features Requirements of Alzheimer Inhibitors

    Khalil El Khatabi / Ilham Aanouz / Reda El-mernissi / Ayoub Khaldan / Mohammed Aziz Ajana / Mohammed Bouachrine / Tahar Lakhlifi

    Orbital: The Electronic Journal of Chemistry, Vol 12, Iss 4, Pp 172-

    2020  Volume 181

    Abstract: In search of novel and more potent p-aminobenzoic acid derivatives previously evaluated as effective acetylcholinesterase inhibitors for the control of Alzheimer’s disease (AD), an integrated computational approach of three-dimensional quantitative ... ...

    Abstract In search of novel and more potent p-aminobenzoic acid derivatives previously evaluated as effective acetylcholinesterase inhibitors for the control of Alzheimer’s disease (AD), an integrated computational approach of three-dimensional quantitative structure–activity relationship and molecular docking were performed on a series of 20 compounds. The 3D-QSAR approach was applied to statistically study the structure-activity relationships (SAR) and had yielded good statistical significance for two high predictive models; comparative molecular field analysis (CoMFA: Q 2 =0.785; R 2 =0.936; rext 2 = 0.818) and comparative molecular similarity indices analysis (CoMSIA: Q 2 =0.831; R 2 =0.944; rext 2 = 0.931). Detailed analysis of the predictive models contour maps revealed that the hydrophobic and electrostatic fields govern the bioactivity and provided much helpful information to understand the features requirement in order to develop new potent acetylcholinesterase inhibitors. These findings were very useful for designing four novel inhibitors with enhanced activities targeting acetylcholinesterase. Through molecular docking, the newly designed compounds and compound 19 were docked on AChE as the protein target which helped to analyze the interaction characteristics and explore the binding modes at the active sites of the AChE. This work may be of utility for guiding the rational design of a new generation of acetylcholinesterase inhibitors. DOI: http://dx.doi.org/10.17807/orbital.v12i4.1467
    Keywords 3d-qsar ; acetylcholinesterase activity ; molecular docking ; molecular modeling ; p-aminobenzoic acid ; Science ; Q ; Chemistry ; QD1-999
    Subject code 540 ; 333
    Language English
    Publishing date 2020-12-01T00:00:00Z
    Publisher Universidade Federal de Mato Grosso do Sul
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Design of Novel Benzimidazole Derivatives as Potential α-amylase Inhibitors by 3D-QSAR Modeling and Molecular Docking Studies

    Khalil EL KHATABİ / İlham AANOUZ / Reda EL-MERNİSSİ / Ayoub KHALDAN / Mohammed Aziz AJANA / Mohammed BOUACHRINE / Tahar LAKHLIFI

    Journal of the Turkish Chemical Society, Section A: Chemistry, Vol 7, Iss 2, Pp 471-

    2020  Volume 480

    Abstract: The α-amylase is an enzyme of a highly conserved glycoside hydrolase family, α-amylase inhibitors can be used as clinical agents for the treatment of Diabetes Mellitus (DM). A 3D-QSAR study was performed on 45 2-aryl benzimidazole derivatives, which have ...

    Abstract The α-amylase is an enzyme of a highly conserved glycoside hydrolase family, α-amylase inhibitors can be used as clinical agents for the treatment of Diabetes Mellitus (DM). A 3D-QSAR study was performed on 45 2-aryl benzimidazole derivatives, which have been identified as insulin-independent antidiabetic agents. The 3D-QSAR technique includes CoMFA with Q2 of 0.696 and R2 of 0.860 and CoMSIA with Q2 of 0.514 and R2 of 0.852. Both models were derived from a training set of 37 compounds based on an appropriate method of alignment, while the predictive ability was approved by a test set containing 8 compounds with rext2 values of 0.990 and 0.987, respectively. Moreover, contour maps generated from CoMFA and CoMSIA models provided much helpful information to figure out the features requirements that have control over the activity. To further reinforce the 3D-QSAR results, the molecular docking method was implemented which led to design new potent insulin-independent antidiabetic compounds with high predicted activity values.
    Keywords 3d-qsar ; molecular modeling ; computational study ; benzimidazole ; α-amylase inhibitors ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2020-06-01T00:00:00Z
    Publisher Turkish Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties

    Ayoub Khaldan / Soukaina Bouamrane / Fatima En-Nahli / Reda El-mernissi / Khalil El khatabi / Rachid Hmamouchi / Hamid Maghat / Mohammed Aziz Ajana / Abdelouahid Sbai / Mohammed Bouachrine / Tahar Lakhlifi

    Heliyon, Vol 7, Iss 3, Pp e06603- (2021)

    2021  

    Abstract: Coronavirus (COVID-19), an enveloped RNA virus, primarily affects human beings. It has been deemed by the World Health Organization (WHO) as a pandemic. For this reason, COVID-19 has become one of the most lethal viruses which the modern world has ever ... ...

    Abstract Coronavirus (COVID-19), an enveloped RNA virus, primarily affects human beings. It has been deemed by the World Health Organization (WHO) as a pandemic. For this reason, COVID-19 has become one of the most lethal viruses which the modern world has ever witnessed although some established pharmaceutical companies allege that they have come up with a remedy for COVID-19. To that end, a set of carboxamides sulfonamide derivatives has been under study using 3D-QSAR approach. CoMFA and CoMSIA are one of the most cardinal techniques used in molecular modeling to mold a worthwhile 3D-QSAR model. The expected predictability has been achieved using the CoMFA model (Q2 = 0.579; R2 = 0.989; R2test = 0.791) and the CoMSIA model (Q2 = 0.542; R2 = 0.975; R2test = 0.964). In a similar vein, the contour maps extracted from both CoMFA and CoMSIA models provide much useful information to determine the structural requirements impacting the activity; subsequently, these contour maps pave the way for proposing 8 compounds with important predicted activities. The molecular surflex-docking simulation has been adopted to scrutinize the interactions existing between potentially and used antimalarial molecule on a large scale, called Chloroquine (CQ) and the proposed carboxamides sulfonamide analogs with COVID-19 main protease (PDB: 6LU7). The outcomes of the molecular docking point out that the new molecule P1 has high stability in the active site of COVID-19 and an efficient binding affinity (total scoring) in relation with the Chloroquine. Last of all, the newly designed carboxamides sulfonamide molecules have been evaluated for their oral bioavailability and toxicity, the results point out that these scaffolds have cardinal ADMET properties and can be granted as reliable inhibitors against COVID-19.
    Keywords SARS-CoV-2 ; 3D-QSAR ; Carboxamides sulfonamide ; Molecular docking ; Drug discovery ; In silico ADMET ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
    Subject code 540
    Language English
    Publishing date 2021-03-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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